Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
Results
Showing 1 to 10 of 10 for “"structural alerts"”.
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Structure-based Predictions for Molecular Initiating Events
… assessment of chemicals. In this project, new structural alert-based models for receptor binding MIEs have been constructed that create accurate, transparent and interpretable predictions. The alerts have been constructed with an automated workflow that uses Bayesian statistics to iteratively …
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Accurate Uncertainty Quantification and Explainable Artificial Intelligence in Machine Learning Models for Toxicological Risk Assessment
… second chapter discusses mechanistically driven structural alerts for mitochondrial toxicity. Structural alerts are constructed using a maximum common substructure algorithm developed by Wedlake et al. (2020) and their mechanisms are verified by literature review. The alerts performed well on …
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Investigation of in Silico Modelling to Predict the Human Health Effects of Cosmetics Ingredients
… chemical key features which can be captured by structural alerts. When structural alerts for a MIE are compiled and supported by mechanistic and toxicity information confirming the induction of the same MIE, then they can be considered as an in silico profiler. The overall aim of the work …
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Development of in silico models to support repeat dose safety assessment of cosmetic ingredients to humans
… work to identify the key features of a chemical (structural alerts) that induce a molecular initiating event (MIE). A collection of structural alerts that induce the same MIE are considered to be an in silico profiler. Typically, these in silico profilers are supported by associated toxicity, or …
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Development of in silico models for the prediction of toxicity incorporating ADME information
… that can covalently bind to biomolecules. Structural alerts are routinely used to screen for such potential reactive metabolites. The balance between sensitivity and specificity of such reactive metabolite alerts has been discussed in the context of correctly predicting reactive metabolites …
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Investigating the chemical space and metabolic bioactivation of natural products and cross-reactivity of chemical inhibitors in CYP450 phenotyping
… compounds possessed a slightly greater number of structural alerts per molecule compared to conventional drugs, suggesting a higher likelihood of undergoing metabolic bioactivation.
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In Silico Classification of Industrial Chemicals Associated with Acute Aquatic Toxic Action Utilising Molecular Initiating Events
… Utilising the MIE allowed direct linkage between structural chemistry responsible for toxicity and the adverse outcome. Other considerations included information on the MIE target structure, i.e. the interaction, associated chemistry, taxonomic applicability and the sources and type of data (e.g. …
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Integration of Data Quality, Kinetics and Mechanistic Modelling into Toxicological Assessment of Cosmetic Ingredients
… approaches, e.g. in vitro data supported structural alert systems, have been created. The main aspect of the thesis depends on the determination of data quality, improving modelling performance and supporting Adverse Outcome Pathways (AOPs) with definitions of structural alerts and …
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The Development of a Fragment-Based in silico Profiler for the Prediction of Thiol Reactivity and Toxicity
… nucleophile via the same chemical mechanism. The structural features that define a chemical’s membership of such a category can be encoded computationally as structural alerts, which in turn, can be grouped together to form an in silico profiler. The work discussed in this thesis addresses the key …
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Computational Methods in Support of Chemical Risk Assessment
… to either predict genotoxicity or to identify structural alerts associated with it. This thesis focused, in part, on a group of important environmental pollutants, nitrobenzenes, to assess the applicability of in silico tools to predict genotoxicity. For this purpose a dataset containing 252 …